Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry-Reference-Cited by-同舟云学术

Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

Published:1999-05-13 Issue:22 Volume:103 Page:4730-4737
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Stern Harry A.¹,Kaminski George A.¹,Banks Jay L.¹,Zhou Ruhong¹,Berne B. J.¹,Friesner Richard A.¹

Affiliation:

1. Department of Chemistry and Center for Biomolecular Simulation, Columbia University, New York, New York 10027, and Schrödinger, Inc., 411 Hackensack Avenue, 10th floor, Hackensack, NJ 07601

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp984498r

Reference30 articles.

1. Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

2. Dynamical fluctuating charge force fields: Application to liquid water

3. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

4. Charge equilibration for molecular dynamics simulations

5. A polarizable model for water using distributed charge sites

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